CID 16130666

Quinoxapeptin c

Structural Information

Molecular Formula
C58H72N16O20
SMILES
CC(C)([C@H]1C(=O)OC[C@H](C(=O)N2[C@@H]([C@H](CC=N2)O)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N3[C@@H]([C@H](CC=N3)O)C(=O)NCC(=O)N(CC(=O)N1C)C)NC(=O)C4=CN=C5C=C(C=CC5=N4)OC)C(C)(C)O)C)C)NC(=O)C6=CN=C7C=C(C=CC7=N6)OC)O
InChI
InChI=1S/C58H72N16O20/c1-57(2,89)47-55(87)93-27-37(67-49(81)35-21-59-33-19-29(91-9)11-13-31(33)65-35)53(85)73-45(39(75)15-17-63-73)51(83)62-24-42(78)70(6)26-44(80)72(8)48(58(3,4)90)56(88)94-28-38(68-50(82)36-22-60-34-20-30(92-10)12-14-32(34)66-36)54(86)74-46(40(76)16-18-64-74)52(84)61-23-41(77)69(5)25-43(79)71(47)7/h11-14,17-22,37-40,45-48,75-76,89-90H,15-16,23-28H2,1-10H3,(H,61,84)(H,62,83)(H,67,81)(H,68,82)/t37-,38-,39+,40+,45+,46+,47-,48-/m1/s1
InChIKey
OPNLOSZUUMBURM-DNMQBYPFSA-N
Compound name
N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-dihydroxy-7,27-bis(2-hydroxypropan-2-yl)-23-[(6-methoxyquinoxaline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-6-methoxyquinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

1312.5109 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1313.5182 294.9
[M+Na]+ 1335.5001 298.0
[M-H]- 1311.5036 280.5
[M+NH4]+ 1330.5447 290.4
[M+K]+ 1351.4741 269.7
[M+H-H2O]+ 1295.5082 270.1
[M+HCOO]- 1357.5091 290.8
[M+CH3COO]- 1371.5248 292.7
[M+Na-2H]- 1333.4856 292.1
[M]+ 1312.5104 302.3
[M]- 1312.5114 302.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe